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Compound Detail

CHEMBL4126148

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COc1ccc2sc(NC(=O)Cn3cc(C(=O)C(=O)Nc4ccccc4)c4ccccc43)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4126148
Phase Preclinical
Structure Type MOL
InChI Key IFDJZULTGNYEOK-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

484.5
MW (Da)
4.72
ALogP
7
HBA
2
HBD
102.3
PSA (Ų)
0.26
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H20N4O4S
MW 484.54
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.97

Activity Summary

IC50 5 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 7.03 7.03 93.0 1
HCT-15
CHEMBL612263
 IC50 6.75 6.75 180.0 1
PC-3
CHEMBL390
 IC50 6.44 6.44 361.0 1
RWPE-1
CHEMBL4296492
 IC50 6.15 6.15 710.0 1
A549
CHEMBL392
 IC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 93.0 nM 7.03 Antiproliferative activity against human DU145 cells after 48 hrs by MTT assay 28648953
HCT-15 IC50 = 180.0 nM 6.75 Antiproliferative activity against human HCT15 cells after 48 hrs by MTT assay 28648953
PC-3 IC50 = 361.0 nM 6.44 Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay 28648953
RWPE-1 IC50 = 710.0 nM 6.15 Cytotoxicity against human RWPE1 cells assessed as reduction in cell viability a... 28648953
A549 IC50 = 2100.0 nM 5.68 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 28648953

Literature References

PubMed DOI Target Context # Activities
28648953 10.1016/j.ejmech.2017.06.025 DU-145 38
28648953 10.1016/j.ejmech.2017.06.025 PC-3 1
28648953 10.1016/j.ejmech.2017.06.025 A549 1
28648953 10.1016/j.ejmech.2017.06.025 HCT-15 1
28648953 10.1016/j.ejmech.2017.06.025 RWPE-1 1
28648953 10.1016/j.ejmech.2017.06.025 Unchecked 1

Data from ChEMBL 36 via Core Engine